Formation and properties of defects and small vacancy clusters in SiC: Ab initio calculations

Abstract

Large-scale ab initio simulation methods have been employed to investigate the configurations and properties of defects in SiC. Atomic structures, formation energies and binding energies of small vacancy clusters have also been studied as a function of cluster size, and their relative stabilities are determined. The calculated formation energies of point defects are in good agreement with previously theoretical calculations. The results show that the di-vacancy cluster consists of two C vacancies located at the second nearest neighbor sites is stable up to 1300K, while a di-vacancy with two Si vacancies is not stable and may dissociate at room temperature. In general, the formation energies of small vacancy clusters increase with size, but the formation energies for clusters with a Si vacancy and nC vacancies (VSi–nVC) are much smaller than those with a C vacancy and nSi vacancies (VC–nVSi). These results demonstrate that the VSi–nVC clusters are more stable than the VC–nVSi clusters in SiC, and provide possible nucleation sites for larger vacancy clusters or voids to grow. For these small vacancy clusters, the binding energy decreases with increasing cluster size, and ranges from 2.5 to 4.6eV. These results indicate that the small vacancy clusters in SiC are stable at temperatures up to 1900K, which is consistent with experimental observations.